Nitenpyram_CONF50_octanol

Title:	Nitenpyram_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352649
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15ClN4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Nitenpyram_CONF50_octanol
Cl	4.761902	-1.726219	-0.772151
O	-2.615203	3.988329	1.286836
O	-2.444168	3.499615	-0.793945
N	-1.558656	-0.390814	0.416105
N	-2.067980	0.903786	-1.443938
N	2.573173	-2.265538	0.522802
N	-2.433523	3.157076	0.397144
C	-0.583428	-0.451401	1.494999
C	-2.013900	-1.671059	-0.115175
C	-1.946450	0.799485	-0.122490
C	0.793498	-0.720407	0.948011
C	-2.918390	-2.412694	0.856877
C	1.509740	0.273879	0.285246
C	1.381394	-1.971903	1.037849
C	-2.232237	1.853235	0.759267
C	2.749608	-0.013315	-0.250518
C	-1.348590	0.128776	-2.432029
C	3.217443	-1.311461	-0.097824
H	-0.865109	-1.230871	2.203208
H	-0.579516	0.482980	2.051960
H	-2.571477	-1.502793	-1.032444
H	-1.154250	-2.292473	-0.382267
H	-3.254085	-3.343037	0.396833
H	-2.417089	-2.677689	1.787881
H	-3.801757	-1.821893	1.100416
H	-2.461052	1.779186	-1.760706
H	1.105052	1.275060	0.192846
H	0.872696	-2.780511	1.552350
H	-2.321203	1.662467	1.815159
H	3.329636	0.739012	-0.765785
H	-0.935074	0.812866	-3.171408
H	-1.993087	-0.580525	-2.952427
H	-0.521399	-0.415878	-1.982378

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.735539
O2	N7	1.231073
O3	N7	1.239411
N4	C10	1.362821
N4	C9	1.458949
N4	C8	1.455594
N5	C17	1.447234
N5	C10	1.331117
N5	H26	1.010531
N6	C18	1.307870
N6	C14	1.331102
N7	C15	1.368083
C8	H20	1.087791
C8	C11	1.505817
C8	H19	1.090173
C9	H21	1.086549
C9	C12	1.520858
C9	H22	1.093843
C10	C15	1.403410
C11	C14	1.385617
C11	C13	1.393149
C12	H24	1.090089
C12	H25	1.090273
C12	H23	1.090811
C13	C16	1.380868
C13	H27	1.083824
C14	H28	1.085049
C15	H29	1.076669
C16	H30	1.080707
C16	C18	1.388297
C17	H33	1.087694
C17	H31	1.088878
C17	H32	1.090550

Solvation input


CPCM Dielectric	-0.04278862Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.85894550	Eh
Nuclear Repulsion	1449.81595708	Eh
Electronic Energy	-2707.67490258	Eh
One Electron Energy	-4598.20129834	Eh
Two Electron Energy	1890.52639576	Eh
Potential Energy	-2511.72984780	Eh
Kinetic Energy	1253.87090230	Eh
Virial Ratio	2.00318059
Dispersion correction	-0.016381940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.18511	22.97637	-0.20874
y	-6.95449	3.83067	-3.12382
z	-0.14930	-0.60325	-0.75255
μ [Debye]			8.18450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.8589455	Eh
Final Single Point Energy	-1257.87532744
CPCM Dielectric	-0.04278862	Eh
Nuclear Repulsion	1449.81595708	Eh
Dispersion correction	-0.016381940	Eh

Report data

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